1998
DOI: 10.1103/physrevb.57.14580
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First-principles study of electric-field gradients at the Cd site for neutral hydrogen-cadmium complexes in crystalline silicon

Abstract: In the present work, a first-principles investigation of electric-field gradients ͑EFG's͒ at the Cd site for possible neutral complexes of Cd-H in crystalline silicon has been performed. This was motivated by experimental results observed by perturbed angular correlation spectroscopy, and with the aim of trying to establish the validity of the configurational models proposed in the literature. We use the full-potential linear-muffintin-orbital method, within the local-density functional theory, and the superce… Show more

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